version = 3
[[package]]
name = "aho-corasick"
version = "1.1.1"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "ea5d730647d4fadd988536d06fecce94b7b4f2a7efdae548f1cf4b63205518ab"
dependencies = [
"memchr",
]
[[package]]
name = "anyhow"
version = "1.0.75"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "a4668cab20f66d8d020e1fbc0ebe47217433c1b6c8f2040faf858554e394ace6"
[[package]]
name = "approx"
version = "0.5.1"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "cab112f0a86d568ea0e627cc1d6be74a1e9cd55214684db5561995f6dad897c6"
dependencies = [
"num-traits",
]
[[package]]
name = "ascii"
version = "1.1.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "d92bec98840b8f03a5ff5413de5293bfcd8bf96467cf5452609f939ec6f5de16"
[[package]]
name = "autocfg"
version = "1.1.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "d468802bab17cbc0cc575e9b053f41e72aa36bfa6b7f55e3529ffa43161b97fa"
[[package]]
name = "bindgen"
version = "0.68.1"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "726e4313eb6ec35d2730258ad4e15b547ee75d6afaa1361a922e78e59b7d8078"
dependencies = [
"bitflags",
"cexpr",
"clang-sys",
"lazy_static",
"lazycell",
"log",
"peeking_take_while",
"prettyplease",
"proc-macro2",
"quote",
"regex",
"rustc-hash",
"shlex",
"syn 2.0.37",
"which",
]
[[package]]
name = "bitflags"
version = "2.4.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "b4682ae6287fcf752ecaabbfcc7b6f9b72aa33933dc23a554d853aea8eea8635"
[[package]]
name = "bytemuck"
version = "1.14.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "374d28ec25809ee0e23827c2ab573d729e293f281dfe393500e7ad618baa61c6"
[[package]]
name = "cc"
version = "1.0.83"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "f1174fb0b6ec23863f8b971027804a42614e347eafb0a95bf0b12cdae21fc4d0"
dependencies = [
"libc",
]
[[package]]
name = "cexpr"
version = "0.6.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "6fac387a98bb7c37292057cffc56d62ecb629900026402633ae9160df93a8766"
dependencies = [
"nom",
]
[[package]]
name = "cfg-if"
version = "1.0.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "baf1de4339761588bc0619e3cbc0120ee582ebb74b53b4efbf79117bd2da40fd"
[[package]]
name = "clang-sys"
version = "1.6.1"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "c688fc74432808e3eb684cae8830a86be1d66a2bd58e1f248ed0960a590baf6f"
dependencies = [
"glob",
"libc",
"libloading",
]
[[package]]
name = "cmake"
version = "0.1.50"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "a31c789563b815f77f4250caee12365734369f942439b7defd71e18a48197130"
dependencies = [
"cc",
]
[[package]]
name = "either"
version = "1.9.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "a26ae43d7bcc3b814de94796a5e736d4029efb0ee900c12e2d54c993ad1a1e07"
[[package]]
name = "errno"
version = "0.3.3"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "136526188508e25c6fef639d7927dfb3e0e3084488bf202267829cf7fc23dbdd"
dependencies = [
"errno-dragonfly",
"libc",
"windows-sys",
]
[[package]]
name = "errno-dragonfly"
version = "0.1.2"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "aa68f1b12764fab894d2755d2518754e71b4fd80ecfb822714a1206c2aab39bf"
dependencies = [
"cc",
"libc",
]
[[package]]
name = "glob"
version = "0.3.1"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "d2fabcfbdc87f4758337ca535fb41a6d701b65693ce38287d856d1674551ec9b"
[[package]]
name = "home"
version = "0.5.5"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "5444c27eef6923071f7ebcc33e3444508466a76f7a2b93da00ed6e19f30c1ddb"
dependencies = [
"windows-sys",
]
[[package]]
name = "lazy_static"
version = "1.4.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "e2abad23fbc42b3700f2f279844dc832adb2b2eb069b2df918f455c4e18cc646"
[[package]]
name = "lazycell"
version = "1.3.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "830d08ce1d1d941e6b30645f1a0eb5643013d835ce3779a5fc208261dbe10f55"
[[package]]
name = "libc"
version = "0.2.148"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "9cdc71e17332e86d2e1d38c1f99edcb6288ee11b815fb1a4b049eaa2114d369b"
[[package]]
name = "libloading"
version = "0.7.4"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "b67380fd3b2fbe7527a606e18729d21c6f3951633d0500574c4dc22d2d638b9f"
dependencies = [
"cfg-if",
"winapi",
]
[[package]]
name = "linux-raw-sys"
version = "0.4.7"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "1a9bad9f94746442c783ca431b22403b519cd7fbeed0533fdd6328b2f2212128"
[[package]]
name = "log"
version = "0.4.20"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "b5e6163cb8c49088c2c36f57875e58ccd8c87c7427f7fbd50ea6710b2f3f2e8f"
[[package]]
name = "matrixmultiply"
version = "0.3.8"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "7574c1cf36da4798ab73da5b215bbf444f50718207754cb522201d78d1cd0ff2"
dependencies = [
"autocfg",
"rawpointer",
]
[[package]]
name = "memchr"
version = "2.6.3"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "8f232d6ef707e1956a43342693d2a31e72989554d58299d7a88738cc95b0d35c"
[[package]]
name = "minimal-lexical"
version = "0.2.1"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "68354c5c6bd36d73ff3feceb05efa59b6acb7626617f4962be322a825e61f79a"
[[package]]
name = "molar"
version = "0.1.0"
dependencies = [
"anyhow",
"ascii",
"lazy_static",
"molar_gromacs",
"molar_molfile",
"molar_xdrfile",
"nalgebra",
"peg",
"regex",
]
[[package]]
name = "molar_gromacs"
version = "0.1.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "617ceae5400d2ed553fc002b32fc7f761bc278f093f2b1fcd2e84f05d6039be4"
dependencies = [
"anyhow",
"ascii",
"bindgen",
"cmake",
]
[[package]]
name = "molar_molfile"
version = "0.1.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "9b0136bfd662ca7a956d63eab1b97bf5ff8fda0ecfc6a72c3522917d02f617df"
dependencies = [
"anyhow",
"ascii",
"cmake",
]
[[package]]
name = "molar_xdrfile"
version = "0.1.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "a58c0d35ff4da22b78103d6dc35a286f4584c4675194eae6fc8bc708dc9f24d4"
dependencies = [
"anyhow",
"ascii",
"cmake",
]
[[package]]
name = "nalgebra"
version = "0.32.3"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "307ed9b18cc2423f29e83f84fd23a8e73628727990181f18641a8b5dc2ab1caa"
dependencies = [
"approx",
"matrixmultiply",
"nalgebra-macros",
"num-complex",
"num-rational",
"num-traits",
"simba",
"typenum",
]
[[package]]
name = "nalgebra-macros"
version = "0.2.1"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "91761aed67d03ad966ef783ae962ef9bbaca728d2dd7ceb7939ec110fffad998"
dependencies = [
"proc-macro2",
"quote",
"syn 1.0.109",
]
[[package]]
name = "nom"
version = "7.1.3"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "d273983c5a657a70a3e8f2a01329822f3b8c8172b73826411a55751e404a0a4a"
dependencies = [
"memchr",
"minimal-lexical",
]
[[package]]
name = "num-complex"
version = "0.4.4"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "1ba157ca0885411de85d6ca030ba7e2a83a28636056c7c699b07c8b6f7383214"
dependencies = [
"num-traits",
]
[[package]]
name = "num-integer"
version = "0.1.45"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "225d3389fb3509a24c93f5c29eb6bde2586b98d9f016636dff58d7c6f7569cd9"
dependencies = [
"autocfg",
"num-traits",
]
[[package]]
name = "num-rational"
version = "0.4.1"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "0638a1c9d0a3c0914158145bc76cff373a75a627e6ecbfb71cbe6f453a5a19b0"
dependencies = [
"autocfg",
"num-integer",
"num-traits",
]
[[package]]
name = "num-traits"
version = "0.2.16"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "f30b0abd723be7e2ffca1272140fac1a2f084c77ec3e123c192b66af1ee9e6c2"
dependencies = [
"autocfg",
]
[[package]]
name = "once_cell"
version = "1.18.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "dd8b5dd2ae5ed71462c540258bedcb51965123ad7e7ccf4b9a8cafaa4a63576d"
[[package]]
name = "paste"
version = "1.0.14"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "de3145af08024dea9fa9914f381a17b8fc6034dfb00f3a84013f7ff43f29ed4c"
[[package]]
name = "peeking_take_while"
version = "0.1.2"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "19b17cddbe7ec3f8bc800887bab5e717348c95ea2ca0b1bf0837fb964dc67099"
[[package]]
name = "peg"
version = "0.8.1"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "a07f2cafdc3babeebc087e499118343442b742cc7c31b4d054682cc598508554"
dependencies = [
"peg-macros",
"peg-runtime",
]
[[package]]
name = "peg-macros"
version = "0.8.1"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "4a90084dc05cf0428428e3d12399f39faad19b0909f64fb9170c9fdd6d9cd49b"
dependencies = [
"peg-runtime",
"proc-macro2",
"quote",
]
[[package]]
name = "peg-runtime"
version = "0.8.1"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "9fa00462b37ead6d11a82c9d568b26682d78e0477dc02d1966c013af80969739"
[[package]]
name = "prettyplease"
version = "0.2.15"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "ae005bd773ab59b4725093fd7df83fd7892f7d8eafb48dbd7de6e024e4215f9d"
dependencies = [
"proc-macro2",
"syn 2.0.37",
]
[[package]]
name = "proc-macro2"
version = "1.0.67"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "3d433d9f1a3e8c1263d9456598b16fec66f4acc9a74dacffd35c7bb09b3a1328"
dependencies = [
"unicode-ident",
]
[[package]]
name = "quote"
version = "1.0.33"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "5267fca4496028628a95160fc423a33e8b2e6af8a5302579e322e4b520293cae"
dependencies = [
"proc-macro2",
]
[[package]]
name = "rawpointer"
version = "0.2.1"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "60a357793950651c4ed0f3f52338f53b2f809f32d83a07f72909fa13e4c6c1e3"
[[package]]
name = "regex"
version = "1.9.5"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "697061221ea1b4a94a624f67d0ae2bfe4e22b8a17b6a192afb11046542cc8c47"
dependencies = [
"aho-corasick",
"memchr",
"regex-automata",
"regex-syntax",
]
[[package]]
name = "regex-automata"
version = "0.3.8"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "c2f401f4955220693b56f8ec66ee9c78abffd8d1c4f23dc41a23839eb88f0795"
dependencies = [
"aho-corasick",
"memchr",
"regex-syntax",
]
[[package]]
name = "regex-syntax"
version = "0.7.5"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "dbb5fb1acd8a1a18b3dd5be62d25485eb770e05afb408a9627d14d451bae12da"
[[package]]
name = "rustc-hash"
version = "1.1.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "08d43f7aa6b08d49f382cde6a7982047c3426db949b1424bc4b7ec9ae12c6ce2"
[[package]]
name = "rustix"
version = "0.38.14"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "747c788e9ce8e92b12cd485c49ddf90723550b654b32508f979b71a7b1ecda4f"
dependencies = [
"bitflags",
"errno",
"libc",
"linux-raw-sys",
"windows-sys",
]
[[package]]
name = "safe_arch"
version = "0.7.1"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "f398075ce1e6a179b46f51bd88d0598b92b00d3551f1a2d4ac49e771b56ac354"
dependencies = [
"bytemuck",
]
[[package]]
name = "shlex"
version = "1.2.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "a7cee0529a6d40f580e7a5e6c495c8fbfe21b7b52795ed4bb5e62cdf92bc6380"
[[package]]
name = "simba"
version = "0.8.1"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "061507c94fc6ab4ba1c9a0305018408e312e17c041eb63bef8aa726fa33aceae"
dependencies = [
"approx",
"num-complex",
"num-traits",
"paste",
"wide",
]
[[package]]
name = "syn"
version = "1.0.109"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "72b64191b275b66ffe2469e8af2c1cfe3bafa67b529ead792a6d0160888b4237"
dependencies = [
"proc-macro2",
"quote",
"unicode-ident",
]
[[package]]
name = "syn"
version = "2.0.37"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "7303ef2c05cd654186cb250d29049a24840ca25d2747c25c0381c8d9e2f582e8"
dependencies = [
"proc-macro2",
"quote",
"unicode-ident",
]
[[package]]
name = "typenum"
version = "1.17.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "42ff0bf0c66b8238c6f3b578df37d0b7848e55df8577b3f74f92a69acceeb825"
[[package]]
name = "unicode-ident"
version = "1.0.12"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "3354b9ac3fae1ff6755cb6db53683adb661634f67557942dea4facebec0fee4b"
[[package]]
name = "which"
version = "4.4.2"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "87ba24419a2078cd2b0f2ede2691b6c66d8e47836da3b6db8265ebad47afbfc7"
dependencies = [
"either",
"home",
"once_cell",
"rustix",
]
[[package]]
name = "wide"
version = "0.7.11"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "aa469ffa65ef7e0ba0f164183697b89b854253fd31aeb92358b7b6155177d62f"
dependencies = [
"bytemuck",
"safe_arch",
]
[[package]]
name = "winapi"
version = "0.3.9"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "5c839a674fcd7a98952e593242ea400abe93992746761e38641405d28b00f419"
dependencies = [
"winapi-i686-pc-windows-gnu",
"winapi-x86_64-pc-windows-gnu",
]
[[package]]
name = "winapi-i686-pc-windows-gnu"
version = "0.4.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "ac3b87c63620426dd9b991e5ce0329eff545bccbbb34f3be09ff6fb6ab51b7b6"
[[package]]
name = "winapi-x86_64-pc-windows-gnu"
version = "0.4.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "712e227841d057c1ee1cd2fb22fa7e5a5461ae8e48fa2ca79ec42cfc1931183f"
[[package]]
name = "windows-sys"
version = "0.48.0"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "677d2418bec65e3338edb076e806bc1ec15693c5d0104683f2efe857f61056a9"
dependencies = [
"windows-targets",
]
[[package]]
name = "windows-targets"
version = "0.48.5"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "9a2fa6e2155d7247be68c096456083145c183cbbbc2764150dda45a87197940c"
dependencies = [
"windows_aarch64_gnullvm",
"windows_aarch64_msvc",
"windows_i686_gnu",
"windows_i686_msvc",
"windows_x86_64_gnu",
"windows_x86_64_gnullvm",
"windows_x86_64_msvc",
]
[[package]]
name = "windows_aarch64_gnullvm"
version = "0.48.5"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "2b38e32f0abccf9987a4e3079dfb67dcd799fb61361e53e2882c3cbaf0d905d8"
[[package]]
name = "windows_aarch64_msvc"
version = "0.48.5"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "dc35310971f3b2dbbf3f0690a219f40e2d9afcf64f9ab7cc1be722937c26b4bc"
[[package]]
name = "windows_i686_gnu"
version = "0.48.5"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "a75915e7def60c94dcef72200b9a8e58e5091744960da64ec734a6c6e9b3743e"
[[package]]
name = "windows_i686_msvc"
version = "0.48.5"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "8f55c233f70c4b27f66c523580f78f1004e8b5a8b659e05a4eb49d4166cca406"
[[package]]
name = "windows_x86_64_gnu"
version = "0.48.5"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "53d40abd2583d23e4718fddf1ebec84dbff8381c07cae67ff7768bbf19c6718e"
[[package]]
name = "windows_x86_64_gnullvm"
version = "0.48.5"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "0b7b52767868a23d5bab768e390dc5f5c55825b6d30b86c844ff2dc7414044cc"
[[package]]
name = "windows_x86_64_msvc"
version = "0.48.5"
source = "registry+https://github.com/rust-lang/crates.io-index"
checksum = "ed94fce61571a4006852b7389a063ab983c02eb1bb37b47f8272ce92d06d9538"